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MDPropTools: MD Property Tools

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MDPropTools is a Python package for computing structural and dynamical properties from LAMMPS trajectory and output files.

The supported properties are:

Category Property
Structural Radial distribution function (RDF)
Coordination number
Cluster analysis
Hydration number
Number density
Dynamical Mean square displacement (MSD)
Diffusion coefficient
Ionic conductivity (using Green-Kubo relation)
Viscosity (using Green-Kubo relation)
Residence time

The release history and changelog can be found in the changelog.

📦 Installation

MDPropTools can be installed using pip:

pip install mdproptools

Or by cloning the repository and running the setup script:

git clone https://github.com/molmd/mdproptools.git
cd mdproptools
pip install .

If you are planning to contribute to the development of MDPropTools and need access to development tools and dependencies, you can install the package with the dev extra:

pip install ".[dev]"

Important

MDPropTools has been tested using Python 3.7. It is recommended to use this version.

💻 Usage

For examples on how to use MDPropTools, please see the Jupyter notebooks in the examples directory.

👥 Contributing

All bug reports, suggestions, feedback, and pull requests occurs in the MDPropTools GitHub repository. Some contribution guidelines can be found in the contributing notes.

📖 Citation

If you use MDPropTools in your research, please consider citing the following paper:

📜 License Information

MDPropTools is a free, open-source software package (distributed under the MIT license).